Kumar
Gunda S., 3D QSAR, CoMFA
and CoMSIA In silico docking of natural flavonoid
cancer inhibitors, Onl J Bioinform.,
16 (3): 263-285, 2015.Natural
flavonoid derivatives are considered possible anticancer agents. CoMFA and CoMSIA, 3D-QSAR
techniques, were applied to a set of 114 natural flavonoids as kinase
inhibitors. The best CoMFA model yielded
cross-validated q2 - 0.857 and non-cross-validated r2 -
0.965. The derived model indicated the importance of steric (43.3%) as well as
electrostatic (56.7%) contributions. For CoMSIA
studies, different combinations of the fields were tested. The best CoMSIA model gave q2 - 0.714 and r2 -
0.940. This model showed that steric (12.3%), electrostatic (36.7%),
hydrophobic (17.2%) hydrogen bond donor (16.6%) and hydrogen bond acceptor
(17.2%) properties played major roles in kinase inhibition. FlexX
were employed to dock the inhibitors into the active site of the Kinase protein B/AKT and these docking
studies revealed the vital interactions and binding conformation of the
inhibitors.